9907323
  -OEChem-09181800533D

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M  END
> <DATABASE_ID>
DB06618

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UVSWWUWQVAQPJR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=C(OC)C=C(CCN2CCN(CCCC3=CC=CC=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3

> <INCHI_KEY>
UVSWWUWQVAQPJR-UHFFFAOYSA-N

> <FORMULA>
C23H32N2O2

> <MOLECULAR_WEIGHT>
368.521

> <EXACT_MASS>
368.246378278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.47034441222289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.192783822999999

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.330490338844173

> <JCHEM_POLAR_SURFACE_AREA>
24.940000000000005

> <JCHEM_REFRACTIVITY>
112.30080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cutamesine

> <JCHEM_VEBER_RULE>
1

$$$$